#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005698.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9005698
loop_
_publ_author_name
'Larsen, A. O.'
'Nordrum, F. S.'
'Dobelin, N.'
'Armbruster, T.'
'Petersen, O. V.'
'Erambert, M.'
_publ_section_title
;Heulandite-Ba, a new zeolite species from Norway Locality: Northern Ravnas
 silver prospect, southern Vinoren, Flesberg community, Buskerud county,
 Norway (Kongsberg ore district)
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              143
_journal_page_last               153
_journal_paper_doi               10.1127/0935-1221/2005/0017-0143
_journal_volume                  17
_journal_year                    2005
_chemical_compound_source
'Northern Ravnas silver prospect, southern Vinoren, Flesberg community,'
_chemical_formula_sum
'Al4.5 Ba1.098 Ca0.784 H37.688 K0.82 Na0.1 O46.742 Si13.5'
_chemical_name_mineral           Heulandite-Ba
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.55
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.738
_cell_length_b                   17.856
_cell_length_c                   7.419
_cell_volume                     2102.017
_database_code_amcsd             0007089
_exptl_crystal_density_diffrn    2.375
_cod_original_formula_sum
'Ba1.098 Ca.784 K.82 Na.1 (Si13.5 Al4.5) O46.742 H37.688'
_cod_database_code               9005698
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ba1 0.35504 0.50000 0.32370 0.35900 0.03141 Ba 0
Ba2 0.25280 0.50000 0.07680 0.19000 0.03382 Ba 0
Ca 0.45840 0.00000 0.80140 0.39200 0.02786 Ca 0
K 0.21900 0.50000 0.98700 0.41000 0.07472 K 0
Na 0.46300 0.00000 0.72500 0.05000 0.02406 Na 0
Si1 0.17934 0.16850 0.09567 0.75000 0.01355 Si 0
Al1 0.17934 0.16850 0.09567 0.25000 0.01355 Al 0
Si2 0.28857 0.08986 0.50023 0.75000 0.01378 Si 0
Al2 0.28857 0.08986 0.50023 0.25000 0.01378 Al 0
Si3 0.29214 0.30922 0.28287 0.75000 0.01383 Si 0
Al3 0.29214 0.30922 0.28287 0.25000 0.01383 Al 0
Si4 0.43568 0.20123 0.58874 0.75000 0.01367 Si 0
Al4 0.43568 0.20123 0.58874 0.25000 0.01367 Al 0
Si5 0.00000 0.21324 0.00000 0.75000 0.01431 Si 0
Al5 0.00000 0.21324 0.00000 0.25000 0.01431 Al 0
O1 0.30470 0.00000 0.54940 1.00000 0.03116 O 0
O2 0.26840 0.37980 0.38890 1.00000 0.03027 O 0
O3 0.31710 0.34920 0.11770 1.00000 0.02609 O 0
O4 0.23850 0.10470 0.25450 1.00000 0.02672 O 0
O5 0.50000 0.17330 0.50000 1.00000 0.03103 O 0
O6 0.08210 0.15860 0.06360 1.00000 0.02318 O 0
O7 0.37450 0.26600 0.44980 1.00000 0.03914 O 0
O8 0.00860 0.26770 0.18500 1.00000 0.03166 O 0
O9 0.21150 0.25310 0.17530 1.00000 0.02698 O 0
O10 0.38390 0.12750 0.59970 1.00000 0.02850 O 0
Wat1 0.57740 0.08160 0.97280 0.75000 0.04952 O 2
Wat2 0.40500 0.50000 0.15500 0.36000 0.18998 O 2
Wat3 0.50000 0.00000 0.50000 1.00000 0.09499 O 2
Wat4 0.42500 0.50000 0.09100 0.64100 0.10639 O 2
Wat5 0.48240 0.40510 0.50700 0.50000 0.09626 O 2
Wat6 0.40740 0.50000 0.71900 0.72000 0.11652 O 2
Wat7 0.60500 0.09100 0.92200 0.25000 0.07599 O 2
Wat8 0.38500 0.50000 0.48100 0.15000 0.06003 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:39:38+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007089
